Spectrum EQ315656 for Di-tert-butyl dicarbonate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
DYHSDKLCOJIUFX-UHFFFAOYSA-N
C10H18O5
218.11542367599998
O=C(OC(=O)OC(C)(C)C)OC(C)(C)C

Mass Spectral Metadata

NameValue
2015.08.25
CC BY
EQ315656
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
218.11542
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
90 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
22.8 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
negative
0.5614850773852316
0.8100517366768295
217.1081
[M-H]-
0.2195956759784709 ppm
-4.767599997990146E-5 Da